[2-[(1S,2R)-2-phenylcyclopropyl]phenyl] acetate

C17H16O2 — CID 100932606

IUPAC[2-[(1S,2R)-2-phenylcyclopropyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1[C@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C17H16O2/c1-12(18)19-17-10-6-5-9-14(17)16-11-15(16)13-7-3-2-4-8-13/h2-10,15-16H,11H2,1H3/t15-,16+/m0/s1
InChIKeyNFLFFKNTLLBGEW-JKSUJKDBSA-N
MW252.31 g/mol
LogP3.88
Rot. Bonds3

About [2-[(1S,2R)-2-phenylcyclopropyl]phenyl] acetate

[2-[(1S,2R)-2-phenylcyclopropyl]phenyl] acetate (PubChem CID 100932606) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is [2-[(1S,2R)-2-phenylcyclopropyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[(1S,2R)-2-phenylcyclopropyl]phenyl] acetate
PubChem CID100932606
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name[2-[(1S,2R)-2-phenylcyclopropyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1[C@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C17H16O2/c1-12(18)19-17-10-6-5-9-14(17)16-11-15(16)13-7-3-2-4-8-13/h2-10,15-16H,11H2,1H3/t15-,16+/m0/s1
InChIKeyNFLFFKNTLLBGEW-JKSUJKDBSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-cyclobutylphenyl) acetate
CID 176943294
methyl 2-(2-phenylcyclopropyl)benzoate
CID 54447263
1-[4-(2-phenylcyclopropyl)phenyl]ethanone
CID 4663286
1-[4-[(1R,2S)-2-phenylcyclopropyl]phenyl]ethanone
CID 10561809
[2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl] acetate
CID 67978627
acetic acid;trans-(1R,2S)-2-phenylcyclopropan-1-amine
CID 22216545
4-[(1R,2S)-2-phenylcyclopropyl]benzoic acid
CID 138543180
benzene;(2-ethenylphenyl) acetate
CID 175577038
ethane;2-phenylcyclopropane-1-carboxylic acid
CID 91570346
2,6-diacetyloxybenzoic acid
CID 10007406
[2-methoxy-4-[(Z)-[[(1R,2S)-2-phenylcyclopropanecarbonyl]hydrazinylidene]methyl]phenyl] acetate
CID 7434611
[2-(oxiran-2-ylmethyl)phenyl] acetate
CID 14713764

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2R)-2-phenylcyclopropyl]phenyl] acetate?
The IUPAC name of [2-[(1S,2R)-2-phenylcyclopropyl]phenyl] acetate (CID 100932606) is [2-[(1S,2R)-2-phenylcyclopropyl]phenyl] acetate.
What is the SMILES notation for [2-[(1S,2R)-2-phenylcyclopropyl]phenyl] acetate?
The canonical SMILES for [2-[(1S,2R)-2-phenylcyclopropyl]phenyl] acetate is CC(=O)Oc1ccccc1[C@H]1C[C@H]1c1ccccc1.
What is the InChIKey of [2-[(1S,2R)-2-phenylcyclopropyl]phenyl] acetate?
The InChIKey is NFLFFKNTLLBGEW-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H16O2/c1-12(18)19-17-10-6-5-9-14(17)16-11-15(16)13-7-3-2-4-8-13/h2-10,15-16H,11H2,1H3/t15-,16+/m0/s1.
What are the key properties of [2-[(1S,2R)-2-phenylcyclopropyl]phenyl] acetate?
[2-[(1S,2R)-2-phenylcyclopropyl]phenyl] acetate has a molecular weight of 252.31 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,2R)-2-phenylcyclopropyl]phenyl] acetate is sourced from PubChem (CID 100932606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).